Hi Thank you very much. I did a program and also tried the AtomCoorFormatOut .
On Fri, Jan 29, 2010 at 2:06 PM, sonu kumar <[email protected]> wrote: > Hi Fen Hong, > > use-->> AtomCoorFormatOut ScaledCartesian with type of run=cg and cg > steps=0 > > regards, > 1009u > > > > > > On Thu, Jan 28, 2010 at 12:08 PM, Fen Hong <[email protected]> wrote: > >> Hi, everyone >> I am trying to change the atomiccoordinateformat from ang to >> scalecartesian. >> I calculated it by hand. But it seems impossible if the system is too >> large. >> How do you change it.Is there some simple way to do it? >> >> Example: >> LatticeConstant 8.6514 Ang >> %block LatticeVectors >> 1.0000 0.00000000 0.00000000 >> -0.50000 0.8660254 0.00000000 >> 0.00000000 0.00000000 2.000000 >> %endblock LatticeVectors >> >> AtomicCoordinatesFormat Ang >> >> %block AtomicCoordinatesAndAtomicSpecies >> 0.00000000 0.00000000 2.35460760 1 1 Au >> 1.46700112 0.84919753 -0.23066334 1 2 Au >> 2.89953753 -0.02925428 2.65757611 1 3 Au >> 4.32569038 0.83247950 0.00000000 1 4 Au >> 5.76513068 -0.00295098 2.68342880 1 5 Au >> 7.20948396 0.83247950 0.00000000 1 6 Au >> -1.48823309 2.49842483 2.66695348 1 7 Au >> 0.00000000 3.32991801 0.00000000 1 8 Au >> 1.34681623 2.52793172 2.29986223 1 9 Au >> 2.88379359 3.32991801 0.00000000 1 10 Au >> 4.37184246 2.49350308 2.66713826 1 11 Au >> 5.76758717 3.32991801 0.00000000 1 12 Au >> -2.88496496 4.99629758 2.68129387 1 13 Au >> -1.44189679 5.82735651 0.00000000 1 14 Au >> -0.01617438 5.03568859 2.66152987 1 15 Au >> 1.44189679 5.82735651 0.00000000 1 16 Au >> 2.89976473 5.03817471 2.66126078 1 17 Au >> 4.32569038 5.82735651 0.00000000 1 18 Au >> >> >> >
